Rosetta@home 近况 by David Baker (2005.12.16)

Youth

http://boinc.bakerlab.org/rosetta/forum_thread.php?id=684

Where we are and where we are going

I wanted to give you a very brief overview of the results so far and what will be coming next.

We have results now for nine proteins. For two of these (2reb and 1dtj) all of the lowest energy structures are extremely close to the correct structure. For most of the remaining proteins, there are one or two quirks which prevent the low rmsd structures from achieving very low energies (like a puzzle where the last piece won't fit). Our goal, of course, is to be able to compute the structures of all of these proteins as accurately as we can for 2reb and 1dtj. For remaining proteins, it is clear that if we cheat and guide the runs close to the correct structure, they fall into the energy minimum surrounding the native structure, but we just haven't been getting close enough in the unbiased runs (this is the "wall" that people have commented on). From analysis of the results thus far, we have made a number of improvements to the method, that from our limited in house tests suggest should significantly improve the results on all the proteins.

You will be seeing two new things in the next several weeks. First, I will be testing the improvements mentioned above systematically on a set of eleven proteins to get a clear idea of how effective each improvement is individually, and to see what challenges still remain. Second, you will start seeing jobs submitted by some of the very talented other scientists in our research group. David Kim is just developing an internal queuing system that will make the BOINC resource available to other group members (up to now I've been rather unfairly monopolizing it!). Each scientist will be posting explanations of what they are doing and what they are learning. Also, David will get to start using BOINC for his own scientific research--he has had time for nothing but building the infrastructure to support the project for the past several months, but with more people in the group contributing and much in place already he will very deservedly get to use this terrific resource for his research on structure prediction.

Youth

前段时间的实验有一定进展，但还有部分预测出的蛋白质结构还不够好

接下来的一段时间，将针对预测算法中有利于准确预测的相关参数进行详细的测试

除了这些测试，Baker实验室其他的研究人员也将向rosetta提交任务，并与用户交流其相关的研究情况。